(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol

C20H38O3Si — CID 166444494

IUPAC(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@@H]2[C@H]1CC(C(C)(C)O)=CC[C@@H]2O
InChIInChI=1S/C20H38O3Si/c1-7-24(8-2,9-3)23-20(6)13-12-16-17(20)14-15(19(4,5)22)10-11-18(16)21/h10,16-18,21-22H,7-9,11-14H2,1-6H3/t16-,17-,18+,20-/m1/s1
InChIKeyLKWIBIQWXVAWKD-FTEYMNFISA-N
MW354.61 g/mol
LogP4.65
Rot. Bonds6

About (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol

(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol (PubChem CID 166444494) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol.

Molecular Properties

Compound Name(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
PubChem CID166444494
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
SMILESCC[Si](CC)(CC)O[C@]1(C)CC[C@@H]2[C@H]1CC(C(C)(C)O)=CC[C@@H]2O
InChIInChI=1S/C20H38O3Si/c1-7-24(8-2,9-3)23-20(6)13-12-16-17(20)14-15(19(4,5)22)10-11-18(16)21/h10,16-18,21-22H,7-9,11-14H2,1-6H3/t16-,17-,18+,20-/m1/s1
InChIKeyLKWIBIQWXVAWKD-FTEYMNFISA-N
XLogP4.65
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 11034272
(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
CID 24750020
(1R,3aS,7R,8S,8aS)-1-methyl-7-propan-2-yl-8-triethylsilyloxy-4-(trimethylsilylmethyl)-3,3a,6,7,8,8a-hexahydro-2H-azulen-1-ol
CID 44521476
(1R,3aR,4S,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 53349037
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1S,3aR,4R,7S)-7-(2-hydroxypropan-2-yl)-1-methyl-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,7-tetrahydro-2H-azulen-1-ol
CID 102158595
(4S,6R,7S,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 134839128
(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
CID 134959576
(1E,3R,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 135067891
(4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 135073920
(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 139182701
(3S,3aS,4Z,6S,8E,12R,12aR)-3,8,12-trimethyl-5-propan-2-yl-1,2,3a,6,7,10,11,12a-octahydrocyclopenta[11]annulene-3,6,12-triol
CID 162892876

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol?
The IUPAC name of (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol (CID 166444494) is (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol.
What is the SMILES notation for (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol?
The canonical SMILES for (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol is CC[Si](CC)(CC)O[C@]1(C)CC[C@@H]2[C@H]1CC(C(C)(C)O)=CC[C@@H]2O.
What is the InChIKey of (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol?
The InChIKey is LKWIBIQWXVAWKD-FTEYMNFISA-N. The full InChI is InChI=1S/C20H38O3Si/c1-7-24(8-2,9-3)23-20(6)13-12-16-17(20)14-15(19(4,5)22)10-11-18(16)21/h10,16-18,21-22H,7-9,11-14H2,1-6H3/t16-,17-,18+,20-/m1/s1.
What are the key properties of (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol?
(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol has a molecular weight of 354.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol is sourced from PubChem (CID 166444494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).